PC-Compound ::= { id { id cid 11979663 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71, 72, 73, 74, 75, 76, 77, 78, 79, 80, 81, 82, 83, 84, 85, 86, 87, 88, 89, 90, 91, 92, 93, 94, 95, 96, 97, 98, 99, 100, 101, 102, 103, 104, 105, 106, 107, 108, 109, 110, 111, 112, 113, 114, 115, 116, 117, 118, 119, 120, 121, 122, 123, 124, 125, 126, 127, 128, 129, 130, 131, 132, 133, 134, 135, 136, 137, 138, 139, 140, 141, 142, 143, 144, 145, 146, 147, 148, 149, 150, 151, 152, 153, 154, 155, 156, 157, 158, 159, 160, 161, 162, 163, 164, 165, 166, 167, 168, 169, 170, 171, 172, 173, 174, 175, 176, 177, 178, 179, 180, 181, 182, 183, 184, 185, 186, 187, 188, 189, 190, 191, 192, 193, 194, 195, 196, 197, 198, 199, 200, 201, 202, 203, 204, 205, 206, 207, 208, 209, 210, 211, 212, 213, 214, 215, 216, 217, 218, 219, 220, 221, 222, 223, 224, 225 }, element { cl, cl, f, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, o, n, n, n, n, n, n, n, n, n, n, n, n, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 3, 4, 4, 5, 5, 6, 6, 7, 7, 8, 8, 9, 9, 10, 10, 11, 11, 12, 13, 13, 14, 14, 15, 16, 16, 17, 17, 18, 19, 20, 20, 21, 21, 22, 23, 24, 25, 26, 27, 27, 28, 28, 29, 29, 30, 31, 31, 32, 32, 32, 33, 33, 33, 34, 34, 34, 35, 35, 35, 36, 36, 36, 37, 37, 37, 38, 38, 38, 39, 39, 39, 40, 40, 40, 41, 41, 41, 42, 42, 42, 43, 43, 43, 44, 44, 44, 45, 45, 45, 46, 46, 47, 47, 47, 48, 48, 49, 49, 50, 50, 50, 51, 52, 52, 53, 53, 54, 54, 54, 55, 55, 56, 56, 57, 58, 58, 58, 59, 59, 60, 60, 61, 62, 62, 63, 65, 65, 65, 66, 66, 68, 68, 68, 69, 69, 69, 70, 70, 71, 71, 73, 73, 74, 74, 74, 75, 75, 76, 76, 76, 77, 78, 79, 79, 80, 80, 81, 82, 82, 83, 83, 85, 85, 86, 87, 88, 88, 89, 90, 90, 91, 91, 92, 92, 92, 93, 93, 93, 94, 94, 94, 95, 95, 96, 97, 98, 99, 100, 100, 101, 101, 102, 102, 103, 103, 103, 105, 105, 108, 108, 109, 109, 111, 111, 112, 112, 112, 114, 114, 114, 115, 115, 116, 116, 116, 117, 118, 118, 120, 120, 120, 121, 122, 122, 124, 124, 124, 125, 125, 125, 126, 126, 128, 128, 128 }, aid2 { 87, 89, 67, 51, 52, 51, 54, 61, 62, 49, 154, 57, 76, 56, 164, 61, 75, 60, 166, 64, 71, 173, 72, 174, 72, 77, 83, 78, 85, 84, 86, 95, 199, 100, 201, 104, 106, 107, 110, 113, 119, 222, 121, 223, 123, 224, 123, 127, 225, 44, 48, 53, 47, 148, 149, 63, 68, 69, 70, 73, 165, 82, 86, 178, 84, 92, 179, 91, 106, 192, 102, 104, 195, 101, 113, 196, 107, 114, 202, 112, 128, 208, 110, 209, 210, 45, 46, 129, 46, 130, 131, 132, 133, 49, 50, 58, 55, 57, 52, 134, 51, 135, 136, 137, 65, 138, 59, 139, 56, 61, 140, 64, 66, 60, 141, 63, 142, 143, 144, 64, 72, 62, 145, 146, 71, 147, 67, 150, 151, 152, 67, 153, 70, 155, 156, 73, 157, 158, 74, 159, 160, 161, 162, 163, 167, 168, 169, 77, 78, 170, 171, 172, 79, 80, 81, 175, 81, 176, 82, 84, 177, 87, 88, 89, 90, 91, 96, 97, 180, 98, 99, 181, 103, 182, 104, 105, 183, 95, 96, 97, 98, 99, 100, 101, 184, 185, 186, 188, 189, 102, 187, 106, 190, 107, 191, 110, 193, 194, 108, 109, 111, 197, 118, 198, 115, 119, 113, 116, 200, 117, 123, 203, 117, 121, 120, 204, 205, 122, 119, 206, 124, 125, 207, 126, 127, 211, 212, 213, 214, 215, 216, 217, 127, 218, 219, 220, 221 }, order { single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single, single, double, double, single, single, single, single, double, double, double, double, double, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, double, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, double, double, single, single, single, single, single, single, double, single, double, single, single, single, double, single, single, double, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, double, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 47, above 33, top 49, bottom 50, below 58, parity any, type tetrahedral }, tetrahedral { center 49, above 7, top 47, bottom 52, below 134, parity any, type tetrahedral }, tetrahedral { center 51, above 4, top 5, bottom 50, below 137, parity any, type tetrahedral }, tetrahedral { center 52, above 4, top 49, bottom 65, below 138, parity any, type tetrahedral }, tetrahedral { center 54, above 5, top 56, bottom 61, below 140, parity any, type tetrahedral }, tetrahedral { center 56, above 9, top 54, bottom 60, below 141, parity any, type tetrahedral }, tetrahedral { center 60, above 11, top 56, bottom 62, below 145, parity any, type tetrahedral }, tetrahedral { center 61, above 6, top 10, bottom 54, below 146, parity any, type tetrahedral }, tetrahedral { center 62, above 6, top 60, bottom 71, below 147, parity any, type tetrahedral }, tetrahedral { center 70, above 35, top 68, bottom 74, below 159, parity any, type tetrahedral }, tetrahedral { center 82, above 36, top 81, bottom 84, below 177, parity any, type tetrahedral }, tetrahedral { center 91, above 38, top 103, bottom 86, below 182, parity counterclockwise, type tetrahedral }, tetrahedral { center 92, above 37, top 104, bottom 105, below 183, parity clockwise, type tetrahedral }, tetrahedral { center 95, above 20, top 101, bottom 93, below 184, parity counterclockwise, type tetrahedral }, tetrahedral { center 100, above 21, top 102, bottom 94, below 187, parity counterclockwise, type tetrahedral }, tetrahedral { center 101, above 40, top 95, bottom 106, below 190, parity any, type tetrahedral }, tetrahedral { center 102, above 39, top 100, bottom 107, below 191, parity clockwise, type tetrahedral }, tetrahedral { center 112, above 42, top 113, bottom 116, below 200, parity clockwise, type tetrahedral }, tetrahedral { center 114, above 41, top 117, bottom 123, below 203, parity any, type tetrahedral } }, coords { { type { twod, computed, units-unknown }, aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71, 72, 73, 74, 75, 76, 77, 78, 79, 80, 81, 82, 83, 84, 85, 86, 87, 88, 89, 90, 91, 92, 93, 94, 95, 96, 97, 98, 99, 100, 101, 102, 103, 104, 105, 106, 107, 108, 109, 110, 111, 112, 113, 114, 115, 116, 117, 118, 119, 120, 121, 122, 123, 124, 125, 126, 127, 128, 129, 130, 131, 132, 133, 134, 135, 136, 137, 138, 139, 140, 141, 142, 143, 144, 145, 146, 147, 148, 149, 150, 151, 152, 153, 154, 155, 156, 157, 158, 159, 160, 161, 162, 163, 164, 165, 166, 167, 168, 169, 170, 171, 172, 173, 174, 175, 176, 177, 178, 179, 180, 181, 182, 183, 184, 185, 186, 187, 188, 189, 190, 191, 192, 193, 194, 195, 196, 197, 198, 199, 200, 201, 202, 203, 204, 205, 206, 207, 208, 209, 210, 211, 212, 213, 214, 215, 216, 217, 218, 219, 220, 221, 222, 223, 224, 225 }, conformers { { x { { 86602, 10, -4 }, { 52808, 10, -4 }, { 67303, 10, -4 }, { 60622, 10, -4 }, { 69282, 10, -4 }, { 86602, 10, -4 }, { 69282, 10, -4 }, { 84623, 10, -4 }, { 86602, 10, -4 }, { 69282, 10, -4 }, { 103923, 10, -4 }, { 102107, 10, -4 }, { 112583, 10, -4 }, { 128604, 10, -4 }, { 119886, 10, -4 }, { 86603, 10, -4 }, { 51962, 10, -4 }, { 60609, 10, -4 }, { 86602, 10, -4 }, { 130903, 10, -4 }, { 11585, 10, -4 }, { 25954, 10, -4 }, { 112583, 10, -4 }, { 0, 10, 0 }, { 81121, 10, -4 }, { 121244, 10, -4 }, { 43301, 10, -4 }, { 34641, 10, -4 }, { 29521, 10, -4 }, { 32737, 10, -4 }, { 0, 10, 0 }, { 102223, 10, -4 }, { 82942, 10, -4 }, { 67303, 10, -4 }, { 49982, 10, -4 }, { 77942, 10, -4 }, { 51962, 10, -4 }, { 103923, 10, -4 }, { 25981, 10, -4 }, { 129904, 10, -4 }, { 866, 10, -3 }, { 138564, 10, -4 }, { 93368, 10, -4 }, { 102107, 10, -4 }, { 97008, 10, -4 }, { 107007, 10, -4 }, { 77942, 10, -4 }, { 93284, 10, -4 }, { 69282, 10, -4 }, { 77942, 10, -4 }, { 69282, 10, -4 }, { 60622, 10, -4 }, { 111284, 10, -4 }, { 77942, 10, -4 }, { 93284, 10, -4 }, { 86602, 10, -4 }, { 84623, 10, -4 }, { 87942, 10, -4 }, { 111284, 10, -4 }, { 95263, 10, -4 }, { 77942, 10, -4 }, { 95263, 10, -4 }, { 75963, 10, -4 }, { 102223, 10, -4 }, { 51961, 10, -4 }, { 84623, 10, -4 }, { 75963, 10, -4 }, { 58643, 10, -4 }, { 67303, 10, -4 }, { 49982, 10, -4 }, { 103923, 10, -4 }, { 119925, 10, -4 }, { 58643, 10, -4 }, { 41322, 10, -4 }, { 69282, 10, -4 }, { 75963, 10, -4 }, { 77942, 10, -4 }, { 60622, 10, -4 }, { 77942, 10, -4 }, { 60622, 10, -4 }, { 69282, 10, -4 }, { 69282, 10, -4 }, { 95263, 10, -4 }, { 60622, 10, -4 }, { 43301, 10, -4 }, { 86603, 10, -4 }, { 95263, 10, -4 }, { 103923, 10, -4 }, { 43301, 10, -4 }, { 34641, 10, -4 }, { 95263, 10, -4 }, { 43301, 10, -4 }, { 112583, 10, -4 }, { 25981, 10, -4 }, { 121244, 10, -4 }, { 103923, 10, -4 }, { 112583, 10, -4 }, { 34641, 10, -4 }, { 25981, 10, -4 }, { 17321, 10, -4 }, { 121244, 10, -4 }, { 17321, 10, -4 }, { 97851, 10, -4 }, { 34641, 10, -4 }, { 43301, 10, -4 }, { 112583, 10, -4 }, { 866, 10, -3 }, { 34641, 10, -4 }, { 51962, 10, -4 }, { 9078, 10, -3 }, { 34641, 10, -4 }, { 138564, 10, -4 }, { 129904, 10, -4 }, { 1732, 10, -3 }, { 25981, 10, -4 }, { 147224, 10, -4 }, { 1732, 10, -3 }, { 51962, 10, -4 }, { 43301, 10, -4 }, { 155885, 10, -4 }, { 25981, 10, -4 }, { 866, 10, -3 }, { 2697, 10, -3 }, { 164545, 10, -4 }, { 155885, 10, -4 }, { 1732, 10, -3 }, { 866, 10, -3 }, { 147224, 10, -4 }, { 96138, 10, -4 }, { 91206, 10, -4 }, { 9586, 10, -3 }, { 108013, 10, -4 }, { 112857, 10, -4 }, { 63912, 10, -4 }, { 80063, 10, -4 }, { 84048, 10, -4 }, { 63913, 10, -4 }, { 55252, 10, -4 }, { 116641, 10, -4 }, { 72573, 10, -4 }, { 91972, 10, -4 }, { 87942, 10, -4 }, { 94142, 10, -4 }, { 87942, 10, -4 }, { 95263, 10, -4 }, { 72573, 10, -4 }, { 95263, 10, -4 }, { 89142, 10, -4 }, { 79842, 10, -4 }, { 55061, 10, -4 }, { 46592, 10, -4 }, { 48861, 10, -4 }, { 84623, 10, -4 }, { 63912, 10, -4 }, { 62628, 10, -4 }, { 54657, 10, -4 }, { 69423, 10, -4 }, { 73409, 10, -4 }, { 44613, 10, -4 }, { 99938, 10, -4 }, { 107908, 10, -4 }, { 54657, 10, -4 }, { 62628, 10, -4 }, { 91972, 10, -4 }, { 44613, 10, -4 }, { 103923, 10, -4 }, { 44422, 10, -4 }, { 35953, 10, -4 }, { 38222, 10, -4 }, { 72863, 10, -4 }, { 70594, 10, -4 }, { 79063, 10, -4 }, { 117953, 10, -4 }, { 133961, 10, -4 }, { 83312, 10, -4 }, { 55252, 10, -4 }, { 69282, 10, -4 }, { 77942, 10, -4 }, { 51962, 10, -4 }, { 103923, 10, -4 }, { 34641, 10, -4 }, { 93658, 10, -4 }, { 49944, 10, -4 }, { 125628, 10, -4 }, { 103923, 10, -4 }, { 117953, 10, -4 }, { 11332, 10, -4 }, { 34641, 10, -4 }, { 20611, 10, -4 }, { 121244, 10, -4 }, { 9959, 10, -4 }, { 984, 10, -2 }, { 101407, 10, -4 }, { 10347, 10, -3 }, { 25981, 10, -4 }, { 135273, 10, -4 }, { 29272, 10, -4 }, { 57331, 10, -4 }, { 132507, 10, -4 }, { 133195, 10, -4 }, { 14205, 10, -4 }, { 3291, 10, -4 }, { 20588, 10, -4 }, { 15121, 10, -3 }, { 143239, 10, -4 }, { 57331, 10, -4 }, { 150515, 10, -4 }, { 133195, 10, -4 }, { 88984, 10, -4 }, { 99357, 10, -4 }, { 3291, 10, -4 }, { 167645, 10, -4 }, { 169914, 10, -4 }, { 161445, 10, -4 }, { 149685, 10, -4 }, { 155885, 10, -4 }, { 162085, 10, -4 }, { 1732, 10, -3 }, { 144124, 10, -4 }, { 152594, 10, -4 }, { 150324, 10, -4 }, { 48671, 10, -4 }, { 34641, 10, -4 }, { 33888, 10, -4 }, { 0, 10, 0 } }, y { { 76199, 10, -4 }, { 74301, 10, -4 }, { 224511, 10, -4 }, { 1312, 10, -2 }, { 1162, 10, -2 }, { 962, 10, -2 }, { 1562, 10, -2 }, { 194511, 10, -4 }, { 1262, 10, -2 }, { 962, 10, -2 }, { 1162, 10, -2 }, { 234857, 10, -4 }, { 1012, 10, -2 }, { 219786, 10, -4 }, { 234752, 10, -4 }, { 862, 10, -2 }, { 862, 10, -2 }, { 412, 10, -2 }, { 662, 10, -2 }, { 68788, 10, -4 }, { 74392, 10, -4 }, { 61152, 10, -4 }, { 412, 10, -2 }, { 562, 10, -2 }, { 37058, 10, -4 }, { 362, 10, -2 }, { 112, 10, -2 }, { 62, 10, -2 }, { 23906, 10, -4 }, { 41744, 10, -4 }, { 62, 10, -2 }, { 204164, 10, -4 }, { 14986, 10, -3 }, { 204511, 10, -4 }, { 194511, 10, -4 }, { 512, 10, -2 }, { 562, 10, -2 }, { 562, 10, -2 }, { 512, 10, -2 }, { 512, 10, -2 }, { 412, 10, -2 }, { 262, 10, -2 }, { 2481, 10, -3 }, { 194165, 10, -4 }, { 185563, 10, -4 }, { 185448, 10, -4 }, { 1412, 10, -2 }, { 209511, 10, -4 }, { 1462, 10, -2 }, { 1312, 10, -2 }, { 1262, 10, -2 }, { 1412, 10, -2 }, { 209303, 10, -4 }, { 1112, 10, -2 }, { 219511, 10, -4 }, { 1162, 10, -2 }, { 204511, 10, -4 }, { 1412, 10, -2 }, { 219719, 10, -4 }, { 1112, 10, -2 }, { 1012, 10, -2 }, { 1012, 10, -2 }, { 209511, 10, -4 }, { 224858, 10, -4 }, { 1462, 10, -2 }, { 224511, 10, -4 }, { 219511, 10, -4 }, { 209511, 10, -4 }, { 194511, 10, -4 }, { 204511, 10, -4 }, { 962, 10, -2 }, { 224752, 10, -4 }, { 189511, 10, -4 }, { 209511, 10, -4 }, { 862, 10, -2 }, { 189511, 10, -4 }, { 812, 10, -2 }, { 812, 10, -2 }, { 712, 10, -2 }, { 712, 10, -2 }, { 662, 10, -2 }, { 562, 10, -2 }, { 812, 10, -2 }, { 512, 10, -2 }, { 812, 10, -2 }, { 562, 10, -2 }, { 712, 10, -2 }, { 862, 10, -2 }, { 712, 10, -2 }, { 862, 10, -2 }, { 512, 10, -2 }, { 512, 10, -2 }, { 712, 10, -2 }, { 712, 10, -2 }, { 662, 10, -2 }, { 662, 10, -2 }, { 812, 10, -2 }, { 662, 10, -2 }, { 812, 10, -2 }, { 662, 10, -2 }, { 562, 10, -2 }, { 562, 10, -2 }, { 41541, 10, -4 }, { 562, 10, -2 }, { 412, 10, -2 }, { 512, 10, -2 }, { 512, 10, -2 }, { 362, 10, -2 }, { 362, 10, -2 }, { 3447, 10, -3 }, { 262, 10, -2 }, { 362, 10, -2 }, { 412, 10, -2 }, { 362, 10, -2 }, { 212, 10, -2 }, { 412, 10, -2 }, { 262, 10, -2 }, { 262, 10, -2 }, { 212, 10, -2 }, { 362, 10, -2 }, { 112, 10, -2 }, { 212, 10, -2 }, { 33575, 10, -4 }, { 412, 10, -2 }, { 262, 10, -2 }, { 62, 10, -2 }, { 112, 10, -2 }, { 212, 10, -2 }, { 195839, 10, -4 }, { 187751, 10, -4 }, { 17947, 10, -3 }, { 17933, 10, -3 }, { 187501, 10, -4 }, { 1493, 10, -2 }, { 125374, 10, -4 }, { 132277, 10, -4 }, { 1231, 10, -2 }, { 1381, 10, -2 }, { 206182, 10, -4 }, { 1081, 10, -2 }, { 1193, 10, -2 }, { 135, 10, -1 }, { 1412, 10, -2 }, { 1474, 10, -2 }, { 1174, 10, -2 }, { 1043, 10, -2 }, { 95, 10, -1 }, { 14986, 10, -3 }, { 15523, 10, -3 }, { 151569, 10, -4 }, { 1493, 10, -2 }, { 140831, 10, -4 }, { 230711, 10, -4 }, { 1593, 10, -2 }, { 21426, 10, -3 }, { 21426, 10, -3 }, { 188685, 10, -4 }, { 195588, 10, -4 }, { 201411, 10, -4 }, { 91451, 10, -4 }, { 91451, 10, -4 }, { 184762, 10, -4 }, { 184762, 10, -4 }, { 1293, 10, -2 }, { 191411, 10, -4 }, { 1224, 10, -2 }, { 21488, 10, -3 }, { 212611, 10, -4 }, { 204142, 10, -4 }, { 19488, 10, -3 }, { 186411, 10, -4 }, { 184142, 10, -4 }, { 981, 10, -2 }, { 222907, 10, -4 }, { 681, 10, -2 }, { 681, 10, -2 }, { 477, 10, -2 }, { 45, 10, -1 }, { 624, 10, -2 }, { 924, 10, -2 }, { 924, 10, -2 }, { 45211, 10, -4 }, { 45897, 10, -4 }, { 70584, 10, -4 }, { 6, 10, 0 }, { 843, 10, -2 }, { 67805, 10, -4 }, { 6, 10, 0 }, { 843, 10, -2 }, { 5, 10, 0 }, { 6045, 10, -3 }, { 59017, 10, -4 }, { 36462, 10, -4 }, { 44161, 10, -4 }, { 45, 10, -1 }, { 543, 10, -2 }, { 393, 10, -2 }, { 393, 10, -2 }, { 74777, 10, -4 }, { 331, 10, -2 }, { 80011, 10, -4 }, { 381, 10, -2 }, { 44047, 10, -4 }, { 4595, 10, -3 }, { 4595, 10, -3 }, { 231, 10, -2 }, { 331, 10, -2 }, { 231, 10, -2 }, { 20426, 10, -4 }, { 23206, 10, -4 }, { 243, 10, -2 }, { 35831, 10, -4 }, { 443, 10, -2 }, { 4657, 10, -3 }, { 262, 10, -2 }, { 2, 10, 0 }, { 262, 10, -2 }, { 0, 10, 0 }, { 15831, 10, -4 }, { 181, 10, -2 }, { 2657, 10, -3 }, { 81, 10, -2 }, { 0, 10, 0 }, { 19505, 10, -4 }, { 0, 10, 0 } }, style { annotation { aromatic, aromatic, wavy, aromatic, aromatic, wavy, wavy, wavy, aromatic, wavy, aromatic, aromatic, wavy, aromatic, aromatic, wavy, wavy, wavy, aromatic, aromatic, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, wedge-up, wedge-up, aromatic, aromatic, aromatic, aromatic, wedge-up, wedge-down, wavy, wedge-up, aromatic, aromatic, aromatic, aromatic, aromatic, wedge-up, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 32, 32, 47, 48, 48, 49, 51, 52, 53, 54, 55, 55, 56, 57, 59, 60, 61, 62, 63, 66, 70, 75, 75, 77, 78, 79, 80, 82, 83, 83, 85, 85, 87, 88, 89, 90, 91, 92, 93, 93, 94, 94, 95, 100, 101, 102, 105, 105, 108, 109, 111, 112, 114, 115, 115, 117, 118, 121, 122, 126 }, aid2 { 48, 53, 33, 55, 57, 7, 5, 65, 59, 5, 64, 66, 9, 63, 64, 11, 10, 71, 67, 67, 74, 77, 78, 79, 80, 81, 81, 177, 87, 88, 89, 90, 96, 97, 98, 99, 103, 183, 96, 97, 98, 99, 20, 21, 40, 191, 108, 109, 111, 118, 119, 42, 203, 117, 121, 122, 119, 126, 127, 127 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2011.04.04" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.384", software "Cactvs", source "xemistry.com", release "2011.09.13" }, value fval { 361, 10, 1 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.384", software "Cactvs", source "xemistry.com", release "2011.09.13" }, value ival 34 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.384", software "Cactvs", source "xemistry.com", release "2011.09.13" }, value ival 21 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.384", software "Cactvs", source "xemistry.com", release "2011.09.13" }, value ival 17 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.384", software "Cactvs", source "xemistry.com", release "2011.09.13" }, value binary '00000371F07FFF000600000000000000000018000000000000003C68D1 830000000000815400001F02100800000DBEF1982F32CE83C006008802A5D65800820800252540 0888818FCFC81F773FCFF7FBB779AAE7F615DFF9C7FFFDFFDEA8000328041A5800500006500834 B000000000000000'H }, { urn { label "InChI", name "Standard", datatype string, version "1.0.3", software "InChI", source "nist.gov", release "2011.09.13" }, value sval "InChI=1S/C66H75Cl2N9O24.C19H22FN3O4/c1-23(2)12-34(71-5)58(88 )76-49-51(83)26-7-10-38(32(67)14-26)97-40-16-28-17-41(55(40)101-65-56(54(86)53 (85)42(22-78)99-65)100-44-21-66(4,70)57(87)24(3)96-44)98-39-11-8-27(15-33(39)6 8)52(84)50-63(93)75-48(64(94)95)31-18-29(79)19-37(81)45(31)30-13-25(6-9-36(30) 80)46(60(90)77-50)74-61(91)47(28)73-59(89)35(20-43(69)82)72-62(49)92;1-10-8-22 (6-5-21-10)16-14(20)7-12-15(18(16)27-2)23(11-3-4-11)9-13(17(12)24)19(25)26/h6- 11,13-19,23-24,34-35,42,44,46-54,56-57,65,71,78-81,83-87H,12,20-22,70H2,1-5H3, (H2,69,82)(H,72,92)(H,73,89)(H,74,91)(H,75,93)(H,76,88)(H,77,90)(H,94,95);7,9- 11,21H,3-6,8H2,1-2H3,(H,25,26)/t24?,34-,35+,42?,44?,46-,47?,48?,49?,50+,51-,52 -,53?,54?,56?,57?,65?,66?;/m1./s1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.3", software "InChI", source "nist.gov", release "2011.09.13" }, value sval "XTCNJBBIUPXIDR-UAPDQNBMSA-N" }, { urn { label "Mass", name "Exact", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value fval { 1822589634, 10, -6 } }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value sval "C85H97Cl2FN12O28" }, { urn { label "Molecular Weight", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value fval { 1824647683, 10, -6 } }, { urn { label "SMILES", name "Canonical", datatype string, version "1.7.4", software "OEChem", source "openeye.com", release "2011.09.13" }, value sval "CC1CN(CCN1)C2=C(C=C3C(=C2OC)N(C=C(C3=O)C(=O)O)C4CC4)F.CC1C(C (CC(O1)OC2C(C(C(OC2OC3=C4C=C5C=C3OC6=C(C=C(C=C6)C(C(C(=O)NC(C(=O)NC5C(=O)NC7C8 =CC(=C(C=C8)O)C9=C(C=C(C=C9C(NC(=O)C(C(C1=CC(=C(O4)C=C1)Cl)O)NC7=O)C(=O)O)O)O) CC(=O)N)NC(=O)C(CC(C)C)NC)O)Cl)CO)O)O)(C)N)O" }, { urn { label "SMILES", name "Isomeric", datatype string, version "1.7.4", software "OEChem", source "openeye.com", release "2011.09.13" }, value sval "CC1CN(CCN1)C2=C(C=C3C(=C2OC)N(C=C(C3=O)C(=O)O)C4CC4)F.CC1C(C (CC(O1)OC2C(C(C(OC2OC3=C4C=C5C=C3OC6=C(C=C(C=C6)[C@H](C(C(=O)N[C@H](C(=O)NC5C( =O)N[C@@H]7C8=CC(=C(C=C8)O)C9=C(C=C(C=C9C(NC(=O)[C@H]([C@@H](C1=CC(=C(O4)C=C1) Cl)O)NC7=O)C(=O)O)O)O)CC(=O)N)NC(=O)[C@@H](CC(C)C)NC)O)Cl)CO)O)O)(C)N)O" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.384", software "Cactvs", source "xemistry.com", release "2011.09.13" }, value fval { 613, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value fval { 1822589634, 10, -6 } } }, count { heavy-atom 128, atom-chiral 19, atom-chiral-def 6, atom-chiral-undef 13, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 2, tautomers 938 } }